CID 162099

1-cyclohexylbutane-1,3-dione

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CC(=O)CC(=O)C1CCCCC1

InChI

InChI=1S/C10H16O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h9H,2-7H2,1H3

InChIKey

GUHGBXKQVBLQGP-UHFFFAOYSA-N

Compound name

1-cyclohexylbutane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 181
Patents: 168.11504 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	169.12232	138.2
[M+Na]+	191.10426	142.1
[M-H]-	167.10776	140.7
[M+NH4]+	186.14886	158.1
[M+K]+	207.07820	141.4
[M+H-H2O]+	151.11230	132.6
[M+HCOO]-	213.11324	156.9
[M+CH3COO]-	227.12889	179.4
[M+Na-2H]-	189.08971	140.4
[M]+	168.11449	134.4
[M]-	168.11559	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe